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Tautomer Generator

LigandScout Extensions for the KNIME Workbench version 1.8.0 by InteLigand GmbH

The Tautomer Generator node generates tautomers for each input molecule.

Options

General

Ignore topological symmetry
If not checked, topologically identical ligand tautomers are discarded even if they are different in 3D structure.
(Default: enabled)
Max. num. generated tautomers
Specifies the maximum number of unfiltered tautomers to generate. A value of 0 or -1 means no limit.
(Default: -1)
Max. num. output tautomers
Specifies the maximum number of filtered output tautomers to generate. A value of 0 or -1 means no limit.
(Default: -1)

Tautomerization Rules

Allows you to enable/disable different kinds of common tautomeric rearrangements. If all rules are disabled, no tautomers are generated.

Tautomer Filters

Discard tautomers with violated hybridization geometries
If checked, tautomers with atom hybridization states that require a different spatial distribution of the neighbor atoms than the given one are discarded (e.g. sp2 requires a trigonal planar arrangement of the neighbors but the given arrangement is trigonal pyramidal). The setting has only an effect if atom 3D coordinates are available.
(Default: enabled)
Discard tautomers with sp3 atoms in planar rings
If checked, tautomeric forms of a molecule with sp3 atoms in rings that have been perceived as aromatic in the start tautomer are discarded.
(Default: enabled)
Discard tautomers with non-unique pharmacophores
If checked, each generated tautomer with a molecule pharmacophore that is identical to a pharmacophore of a previous tautomeric form is discarded.
(Default: disabled)

Input Ports

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Table containing the molecule(s)

Output Ports

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Table containing the molecule(s) tautomers
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Table containing the molecules for which no tautomers could be created

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install LigandScout Extensions for the KNIME Workbench from the following update site:

KNIME 4.3

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